REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fyr_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKLSDELLIE SYFKATEXNL NRDFIELIEN EIKRRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.004 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 K N 0.681 121.087 120.400 0.010 0.000 2.387 3 K HA 0.695 5.015 4.320 0.000 0.000 0.198 3 K C 0.615 177.224 176.600 0.015 0.000 1.022 3 K CA 0.543 56.836 56.287 0.011 0.000 1.128 3 K CB -0.028 32.479 32.500 0.013 0.000 0.853 3 K HN 0.266 nan 8.250 nan 0.000 0.523 4 L N 2.447 123.679 121.223 0.016 0.000 2.416 4 L HA 0.176 4.516 4.340 0.000 0.000 0.272 4 L C 1.153 178.032 176.870 0.015 0.000 1.161 4 L CA -0.200 54.653 54.840 0.021 0.000 0.845 4 L CB 1.159 43.231 42.059 0.023 0.000 1.119 4 L HN 0.448 nan 8.230 nan 0.000 0.464 5 S N 1.208 116.919 115.700 0.019 0.000 2.579 5 S HA 0.065 4.535 4.470 0.000 0.000 0.275 5 S C 0.780 175.390 174.600 0.016 0.000 1.345 5 S CA -0.580 57.630 58.200 0.016 0.000 1.031 5 S CB 0.548 63.760 63.200 0.019 0.000 0.892 5 S HN 0.608 nan 8.310 nan 0.000 0.529 6 D N 1.388 121.795 120.400 0.011 0.000 2.158 6 D HA -0.164 4.476 4.640 0.000 0.000 0.197 6 D C 2.035 178.350 176.300 0.025 0.000 0.995 6 D CA 2.018 56.024 54.000 0.009 0.000 0.846 6 D CB -0.297 40.506 40.800 0.005 0.000 0.941 6 D HN 0.967 nan 8.370 nan 0.000 0.456 7 E N 0.077 120.296 120.200 0.032 0.000 2.152 7 E HA -0.123 4.227 4.350 0.000 0.000 0.192 7 E C 1.996 178.631 176.600 0.059 0.000 0.983 7 E CA 0.419 56.847 56.400 0.047 0.000 0.818 7 E CB -0.322 29.401 29.700 0.038 0.000 0.758 7 E HN 0.180 nan 8.360 nan 0.000 0.467 8 L N 0.696 121.949 121.223 0.050 0.000 2.156 8 L HA 0.015 4.355 4.340 0.000 0.000 0.208 8 L C 2.106 179.016 176.870 0.066 0.000 1.095 8 L CA 1.088 55.964 54.840 0.059 0.000 0.770 8 L CB -0.405 41.685 42.059 0.051 0.000 0.914 8 L HN 0.236 nan 8.230 nan 0.000 0.439 9 L N -0.567 120.684 121.223 0.046 0.000 2.093 9 L HA -0.137 4.203 4.340 0.000 0.000 0.208 9 L C 2.313 179.220 176.870 0.062 0.000 1.085 9 L CA 1.715 56.575 54.840 0.032 0.000 0.755 9 L CB -0.451 41.605 42.059 -0.006 0.000 0.904 9 L HN 0.270 nan 8.230 nan 0.000 0.435 10 I N -0.823 119.798 120.570 0.085 0.000 2.202 10 I HA -0.290 3.880 4.170 0.000 0.000 0.242 10 I C 2.491 178.774 176.117 0.277 0.000 1.091 10 I CA 1.528 62.925 61.300 0.161 0.000 1.368 10 I CB -0.361 37.745 38.000 0.177 0.000 1.058 10 I HN 0.368 nan 8.210 nan 0.000 0.410 11 E N 0.922 121.248 120.200 0.210 0.000 2.058 11 E HA -0.228 4.122 4.350 0.000 0.000 0.194 11 E C 2.251 178.972 176.600 0.202 0.000 0.997 11 E CA 1.900 58.424 56.400 0.206 0.000 0.801 11 E CB 0.078 29.853 29.700 0.125 0.000 0.746 11 E HN 0.370 nan 8.360 nan 0.000 0.450 12 S N -0.343 115.450 115.700 0.155 0.000 2.368 12 S HA -0.189 4.281 4.470 0.000 0.000 0.225 12 S C 1.630 176.295 174.600 0.108 0.000 1.030 12 S CA 1.316 59.596 58.200 0.133 0.000 0.999 12 S CB -0.516 62.740 63.200 0.093 0.000 0.844 12 S HN 0.447 nan 8.310 nan 0.000 0.459 13 Y N 0.925 121.200 120.300 -0.042 0.000 2.200 13 Y HA -0.150 4.400 4.550 -0.000 0.000 0.290 13 Y C 1.866 177.702 175.900 -0.107 0.000 1.137 13 Y CA 1.417 59.435 58.100 -0.136 0.000 1.163 13 Y CB -0.303 38.017 38.460 -0.234 0.000 0.988 13 Y HN 0.152 nan 8.280 nan 0.000 0.518 14 F N 0.780 120.743 119.950 0.021 0.000 2.102 14 F HA -0.194 4.333 4.527 0.000 0.000 0.298 14 F C 2.303 178.060 175.800 -0.072 0.000 1.105 14 F CA 1.854 59.827 58.000 -0.046 0.000 1.239 14 F CB -0.543 38.476 39.000 0.033 0.000 0.991 14 F HN -0.080 nan 8.300 nan 0.000 0.474 15 K N -0.158 120.345 120.400 0.172 0.000 2.057 15 K HA -0.130 4.190 4.320 0.000 0.000 0.207 15 K C 2.312 178.948 176.600 0.059 0.000 1.049 15 K CA 1.260 57.611 56.287 0.106 0.000 0.931 15 K CB -0.555 32.013 32.500 0.114 0.000 0.714 15 K HN 0.233 nan 8.250 nan 0.000 0.440 16 A N 1.397 124.239 122.820 0.036 0.000 1.873 16 A HA -0.168 4.152 4.320 0.000 0.000 0.215 16 A C 2.353 179.902 177.584 -0.057 0.000 1.186 16 A CA 2.287 54.353 52.037 0.049 0.000 0.616 16 A CB -1.077 17.950 19.000 0.045 0.000 0.823 16 A HN 0.499 nan 8.150 nan 0.000 0.442 17 T N -2.155 112.268 114.554 -0.219 0.000 2.812 17 T HA -0.020 4.330 4.350 0.000 0.000 0.264 17 T C 0.951 175.590 174.700 -0.101 0.000 1.042 17 T CA 0.887 62.843 62.100 -0.241 0.000 1.140 17 T CB -0.308 68.264 68.868 -0.492 0.000 0.870 17 T HN 0.378 nan 8.240 nan 0.000 0.445 21 L N 1.363 122.612 121.223 0.043 0.000 2.479 21 L HA 0.406 4.746 4.340 0.000 0.000 0.270 21 L C 1.586 178.509 176.870 0.088 0.000 1.236 21 L CA 0.721 55.606 54.840 0.076 0.000 0.823 21 L CB -0.308 41.849 42.059 0.164 0.000 1.098 21 L HN 0.682 nan 8.230 nan 0.000 0.500 22 N N 0.331 119.084 118.700 0.087 0.000 2.131 22 N HA 0.128 4.868 4.740 0.000 0.000 0.276 22 N C 1.230 176.810 175.510 0.116 0.000 1.295 22 N CA 0.791 53.895 53.050 0.090 0.000 0.818 22 N CB -0.420 38.119 38.487 0.087 0.000 1.049 22 N HN 0.696 nan 8.380 nan 0.000 0.484 23 R N 0.706 121.246 120.500 0.068 0.000 2.193 23 R HA -0.108 4.232 4.340 0.000 0.000 0.229 23 R C 1.578 177.915 176.300 0.061 0.000 1.110 23 R CA 1.974 58.105 56.100 0.051 0.000 0.988 23 R CB -0.732 29.586 30.300 0.030 0.000 0.871 23 R HN 0.859 nan 8.270 nan 0.000 0.458 24 D N -0.616 119.834 120.400 0.083 0.000 2.149 24 D HA -0.069 4.571 4.640 0.000 0.000 0.201 24 D C 1.563 177.943 176.300 0.134 0.000 0.972 24 D CA 1.090 55.142 54.000 0.088 0.000 0.835 24 D CB -0.398 40.453 40.800 0.084 0.000 0.966 24 D HN 0.436 nan 8.370 nan 0.000 0.476 25 F N 1.416 121.371 119.950 0.008 0.000 2.146 25 F HA -0.021 4.506 4.527 0.000 0.000 0.298 25 F C 2.062 177.876 175.800 0.022 0.000 1.096 25 F CA 0.801 58.809 58.000 0.012 0.000 1.275 25 F CB -0.298 38.706 39.000 0.007 0.000 1.008 25 F HN -0.151 nan 8.300 nan 0.000 0.480 26 I N 0.820 121.363 120.570 -0.046 0.000 2.226 26 I HA -0.260 3.910 4.170 0.000 0.000 0.245 26 I C 2.751 178.826 176.117 -0.070 0.000 1.100 26 I CA 1.636 62.866 61.300 -0.116 0.000 1.374 26 I CB -1.296 36.679 38.000 -0.041 0.000 1.057 26 I HN 0.332 nan 8.210 nan 0.000 0.413 27 E N 1.270 121.455 120.200 -0.026 0.000 2.110 27 E HA -0.165 4.185 4.350 0.000 0.000 0.193 27 E C 2.367 178.940 176.600 -0.044 0.000 0.988 27 E CA 1.858 58.248 56.400 -0.017 0.000 0.804 27 E CB -1.398 28.305 29.700 0.004 0.000 0.745 27 E HN 0.497 nan 8.360 nan 0.000 0.458 28 L N 0.290 121.472 121.223 -0.068 0.000 2.046 28 L HA 0.113 4.453 4.340 0.000 0.000 0.208 28 L C 2.936 179.730 176.870 -0.125 0.000 1.077 28 L CA 2.237 57.031 54.840 -0.077 0.000 0.747 28 L CB -1.094 40.938 42.059 -0.045 0.000 0.896 28 L HN 0.559 nan 8.230 nan 0.000 0.432 29 I N -0.899 119.542 120.570 -0.215 0.000 2.202 29 I HA -0.273 3.897 4.170 0.000 0.000 0.242 29 I C 2.661 178.712 176.117 -0.111 0.000 1.091 29 I CA 1.666 62.862 61.300 -0.174 0.000 1.368 29 I CB -0.516 37.370 38.000 -0.190 0.000 1.058 29 I HN 0.516 nan 8.210 nan 0.000 0.410 30 E N 0.876 121.033 120.200 -0.071 0.000 2.118 30 E HA -0.221 4.129 4.350 0.000 0.000 0.195 30 E C 1.876 178.416 176.600 -0.100 0.000 0.992 30 E CA 1.167 57.506 56.400 -0.101 0.000 0.804 30 E CB -0.145 29.539 29.700 -0.027 0.000 0.741 30 E HN 0.450 nan 8.360 nan 0.000 0.458 31 N N 0.748 119.405 118.700 -0.072 0.000 2.142 31 N HA -0.169 4.571 4.740 0.000 0.000 0.186 31 N C 1.773 177.245 175.510 -0.064 0.000 1.023 31 N CA 1.031 54.046 53.050 -0.058 0.000 0.852 31 N CB -0.176 38.288 38.487 -0.039 0.000 0.998 31 N HN 0.128 nan 8.380 nan 0.000 0.424 32 E N 1.078 121.236 120.200 -0.071 0.000 2.072 32 E HA 0.026 4.376 4.350 0.000 0.000 0.191 32 E C 1.949 178.501 176.600 -0.079 0.000 0.985 32 E CA 0.652 57.014 56.400 -0.064 0.000 0.801 32 E CB -0.294 29.371 29.700 -0.058 0.000 0.750 32 E HN 0.319 nan 8.360 nan 0.000 0.452 33 I N 0.493 120.994 120.570 -0.116 0.000 2.118 33 I HA -0.340 3.830 4.170 0.000 0.000 0.241 33 I C 2.745 178.793 176.117 -0.115 0.000 1.070 33 I CA 2.121 63.335 61.300 -0.143 0.000 1.327 33 I CB -0.651 37.201 38.000 -0.246 0.000 1.034 33 I HN 0.227 nan 8.210 nan 0.000 0.405 34 K N 0.842 121.178 120.400 -0.107 0.000 2.057 34 K HA -0.173 4.147 4.320 0.000 0.000 0.207 34 K C 2.160 178.725 176.600 -0.059 0.000 1.049 34 K CA 1.603 57.842 56.287 -0.081 0.000 0.931 34 K CB -1.014 31.443 32.500 -0.072 0.000 0.714 34 K HN 0.325 nan 8.250 nan 0.000 0.440 35 R N 0.102 120.570 120.500 -0.053 0.000 2.117 35 R HA -0.130 4.210 4.340 0.000 0.000 0.243 35 R C 2.562 178.840 176.300 -0.038 0.000 1.143 35 R CA 1.846 57.923 56.100 -0.040 0.000 0.968 35 R CB -0.152 30.128 30.300 -0.034 0.000 0.863 35 R HN 0.514 nan 8.270 nan 0.000 0.444 36 R N 0.313 120.786 120.500 -0.045 0.000 2.119 36 R HA -0.013 4.327 4.340 0.000 0.000 0.222 36 R C 1.396 177.672 176.300 -0.039 0.000 1.088 36 R CA 0.792 56.868 56.100 -0.039 0.000 0.984 36 R CB -0.080 30.195 30.300 -0.043 0.000 0.884 36 R HN 0.253 nan 8.270 nan 0.000 0.447 37 S N 0.000 115.671 115.700 -0.048 0.000 2.498 37 S HA 0.000 4.470 4.470 0.000 0.000 0.327 37 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 37 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 37 S HN 0.000 nan 8.310 nan 0.000 0.517